methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate

C13H7Cl2NO3S — CID 114734205

IUPACmethyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc3cc(Cl)ccc3o2)nc1Cl
InChIInChI=1S/C13H7Cl2NO3S/c1-18-13(17)10-11(15)16-12(20-10)9-5-6-4-7(14)2-3-8(6)19-9/h2-5H,1H3
InChIKeySMHWZGTYHGJRGE-UHFFFAOYSA-N
MW328.18 g/mol
LogP4.65
Rot. Bonds2

About methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 114734205) has the molecular formula C13H7Cl2NO3S and a molecular weight of 328.18 g/mol. Its IUPAC name is methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID114734205
Molecular FormulaC13H7Cl2NO3S
Molecular Weight328.18 g/mol
Exact Mass326.95
IUPAC Namemethyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc3cc(Cl)ccc3o2)nc1Cl
InChIInChI=1S/C13H7Cl2NO3S/c1-18-13(17)10-11(15)16-12(20-10)9-5-6-4-7(14)2-3-8(6)19-9/h2-5H,1H3
InChIKeySMHWZGTYHGJRGE-UHFFFAOYSA-N
XLogP4.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate (CID 114734205) is methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cc3cc(Cl)ccc3o2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is SMHWZGTYHGJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO3S/c1-18-13(17)10-11(15)16-12(20-10)9-5-6-4-7(14)2-3-8(6)19-9/h2-5H,1H3.
What are the key properties of methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 328.18 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(5-chloro-1-benzofuran-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114734205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).